CID 161221792

C15H12BClO3 — CID 161221792

IUPAC—
SMILES[B]c1ccc(Oc2ccc(Cl)cc2)cc1COC(C)=O
InChIInChI=1S/C15H12BClO3/c1-10(18)19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13/h2-8H,9H2,1H3
InChIKeyCCJMIXMXHZLZSD-UHFFFAOYSA-N
MW286.52 g/mol
LogP2.99
Rot. Bonds4

About CID 161221792

CID 161221792 (PubChem CID 161221792) has the molecular formula C15H12BClO3 and a molecular weight of 286.52 g/mol.

Molecular Properties

Compound NameCID 161221792
PubChem CID161221792
Molecular FormulaC15H12BClO3
Molecular Weight286.52 g/mol
Exact Mass286.06
IUPAC Name—
SMILES[B]c1ccc(Oc2ccc(Cl)cc2)cc1COC(C)=O
InChIInChI=1S/C15H12BClO3/c1-10(18)19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13/h2-8H,9H2,1H3
InChIKeyCCJMIXMXHZLZSD-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

sodium;1-bromo-2-(bromomethyl)-4-(4-chlorophenoxy)benzene;[2-bromo-5-(4-chlorophenoxy)phenyl]methyl acetate;methane;acetate;hydrofluoride
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(2-(18F)fluoro-5-methoxyphenyl)methyl acetate
CID 156599512
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
1-[4-(4-chlorophenoxy)phenyl]propan-2-one
CID 18000323
2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
(4-chlorophenyl) acetate
CID 13410
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
N-[2-amino-4-(4-chlorophenoxy)phenyl]acetamide
CID 70625641
(5-chloro-2-ethynylphenyl)methyl acetate
CID 159281899
(2,5-diacetyloxy-3-chlorophenyl)methyl acetate
CID 593738
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129

Frequently Asked Questions

What is the IUPAC name of CID 161221792?
The IUPAC name of CID 161221792 (CID 161221792) is not available.
What is the SMILES notation for CID 161221792?
The canonical SMILES for CID 161221792 is [B]c1ccc(Oc2ccc(Cl)cc2)cc1COC(C)=O.
What is the InChIKey of CID 161221792?
The InChIKey is CCJMIXMXHZLZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BClO3/c1-10(18)19-9-11-8-14(6-7-15(11)16)20-13-4-2-12(17)3-5-13/h2-8H,9H2,1H3.
What are the key properties of CID 161221792?
CID 161221792 has a molecular weight of 286.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161221792 is sourced from PubChem (CID 161221792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).